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{
"id": "jvasp-119161",
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"structure_string": "Na6 Cd7 S10\n1.0\n12.796324 0.013427 4.089141\n12.112430 4.127361 4.089141\n0.013402 0.002228 10.426370\nNa Cd S\n6 7 10\ndirect\n0.707389 0.707390 0.378045 Na\n0.300507 0.300508 0.583186 Na\n0.119687 0.119688 0.249302 Na\n0.892649 0.892650 0.759240 Na\n0.989534 0.989535 0.184374 Na\n0.002843 0.002843 0.818470 Na\n0.350398 0.350398 0.047293 Cd\n0.751019 0.751021 0.900616 Cd\n0.159851 0.159852 0.711904 Cd\n0.608654 0.608655 0.030792 Cd\n0.445629 0.445630 0.476361 Cd\n0.563071 0.563072 0.520892 Cd\n0.846085 0.846087 0.298199 Cd\n0.909766 0.909767 0.050507 S\n0.535751 0.535752 0.290759 S\n0.471675 0.471676 0.693953 S\n0.886959 0.886960 0.486807 S\n0.122572 0.122573 0.510092 S\n0.683676 0.683677 0.126940 S\n0.314476 0.314477 0.848729 S\n0.287866 0.287866 0.303330 S\n0.720098 0.720100 0.682136 S\n0.081029 0.081030 0.931075 S\n",
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{
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"updated_at": "2022-09-04T14:38:42.562043Z",
"structure_string": "Ca3 Ga3 Ge3 O14\n1.0\n8.165438 -0.000000 0.000000\n-4.082719 7.071477 0.000000\n-0.000000 -0.000000 5.034037\nCa Ga Ge O\n3 3 3 14\ndirect\n0.579290 0.000000 -0.000000 Ca\n0.000000 0.579290 -0.000000 Ca\n0.420711 0.420711 -0.000000 Ca\n0.240860 0.000000 0.500000 Ga\n0.000000 0.240861 0.500000 Ga\n0.759140 0.759140 0.500000 Ga\n0.333333 0.666667 0.542682 Ge\n0.666667 0.333333 0.457319 Ge\n0.000000 0.000000 0.000000 Ge\n0.860363 0.075345 0.769566 O\n0.924655 0.785018 0.769566 O\n0.075345 0.860363 0.230435 O\n0.214983 0.139638 0.769566 O\n0.785018 0.924655 0.230435 O\n0.139638 0.214983 0.230435 O\n0.145714 0.463540 0.700403 O\n0.317827 0.854286 0.700403 O\n0.682173 0.536460 0.299598 O\n0.333333 0.666667 0.197111 O\n0.854286 0.317827 0.299598 O\n0.463540 0.145714 0.299598 O\n0.536460 0.682173 0.700403 O\n0.666667 0.333333 0.802889 O\n",
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{
"id": "jvasp-42060",
"created_at": "2022-09-04T14:38:34.913676Z",
"updated_at": "2022-09-04T14:38:34.913704Z",
"structure_string": "Er4 Ga16 Co3\n1.0\n5.988724 -0.000000 0.000000\n0.000000 5.988724 0.000000\n0.000000 -0.000000 11.043707\nEr Ga Co\n4 16 3\ndirect\n0.000000 0.500000 0.195265 Er\n0.000000 0.500000 0.804735 Er\n0.500000 0.000000 0.804735 Er\n0.500000 0.000000 0.195265 Er\n0.750266 0.249733 0.383818 Ga\n0.249733 0.750266 0.383818 Ga\n0.249733 0.249733 0.616182 Ga\n0.750266 0.750266 0.616182 Ga\n0.750266 0.249733 0.616182 Ga\n0.249733 0.750266 0.616182 Ga\n0.750266 0.750266 0.383818 Ga\n0.249733 0.249733 0.383818 Ga\n0.719559 0.280441 0.000000 Ga\n0.280441 0.719559 0.000000 Ga\n0.719559 0.719559 0.000000 Ga\n0.280441 0.280441 0.000000 Ga\n0.500000 0.500000 0.804645 Ga\n0.500000 0.500000 0.195355 Ga\n0.000000 0.000000 0.781940 Ga\n0.000000 0.000000 0.218060 Ga\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n",
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{
"id": "jvasp-113077",
"created_at": "2022-09-04T14:38:42.151358Z",
"updated_at": "2022-09-04T14:38:42.151375Z",
"structure_string": "Na4 Al3 Si3 Cl1 O12\n1.0\n6.300551 -0.019019 4.411558\n0.002271 6.300580 4.411558\n-0.013340 -0.013295 8.834682\nNa Al Si Cl O\n4 3 3 1 12\ndirect\n0.644945 -0.001002 0.347825 Na\n0.348140 -0.003875 0.003985 Na\n0.003875 0.651860 -0.003984 Na\n0.001002 0.355055 0.652175 Na\n0.748674 0.251326 0.500000 Al\n0.249000 0.252149 0.258594 Al\n0.747851 0.751000 0.741406 Al\n0.491086 0.488272 0.758695 Si\n0.253626 0.746374 0.500000 Si\n0.511728 0.508914 0.241305 Si\n0.999646 0.000353 0.000000 Cl\n0.997689 0.290755 0.435137 O\n0.710271 0.448358 0.280211 O\n0.289403 0.423055 0.997061 O\n0.012004 0.698174 0.698380 O\n0.551642 0.289729 0.719789 O\n0.709245 0.002311 0.564863 O\n0.301826 0.987996 0.301621 O\n0.414976 0.696342 0.588044 O\n0.436058 0.303296 0.284260 O\n0.696704 0.563942 0.715740 O\n0.576945 0.710597 0.002939 O\n0.303658 0.585024 0.411957 O\n",
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{
"id": "jvasp-112077",
"created_at": "2022-09-04T14:38:42.435091Z",
"updated_at": "2022-09-04T14:38:42.435116Z",
"structure_string": "Sn1 H10 C6 O6\n1.0\n4.876555 -0.044580 1.051379\n0.176154 5.295751 0.871082\n0.153592 -0.258331 8.275980\nSn H C O\n1 10 6 6\ndirect\n0.603698 0.697685 0.697275 Sn\n0.880299 0.032965 0.043654 H\n0.007345 0.850924 0.202065 H\n0.607942 0.515328 0.170246 H\n0.268076 0.603824 0.269531 H\n0.199007 0.140305 0.401620 H\n0.503040 0.070118 0.252629 H\n0.970963 0.343850 0.196190 H\n0.774135 0.136153 0.658696 H\n0.634376 0.295430 0.890874 H\n0.262169 0.351684 0.032954 H\n0.065325 0.995820 0.093709 C\n0.439179 0.469242 0.279394 C\n0.330268 0.206033 0.279277 C\n0.277607 0.884845 0.960909 C\n0.522656 0.525503 0.432828 C\n0.156448 0.234250 0.146428 C\n0.332285 0.550725 0.566066 O\n0.756294 0.017889 0.579227 O\n0.765965 0.382548 0.796966 O\n0.535530 0.902777 0.947067 O\n0.198152 0.768625 0.853263 O\n0.768735 0.573386 0.435362 O\n",
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},
{
"id": "jvasp-53292",
"created_at": "2022-09-04T14:38:34.804381Z",
"updated_at": "2022-09-04T14:38:34.804402Z",
"structure_string": "Ag2 Hg7 P8 I6\n1.0\n8.403794 0.003253 1.383295\n1.196005 8.474076 1.507388\n0.017036 0.000602 8.689782\nAg Hg P I\n2 7 8 6\ndirect\n0.500000 -0.000000 0.500000 Ag\n0.500000 0.500000 -0.000000 Ag\n0.235012 0.730640 0.366275 Hg\n0.869263 0.728879 0.728878 Hg\n0.764989 0.269360 0.633724 Hg\n0.130737 0.271121 0.271121 Hg\n0.764989 0.633724 0.269360 Hg\n0.000000 0.000000 0.000000 Hg\n0.235012 0.366276 0.730639 Hg\n0.741378 0.915239 0.915238 P\n0.577890 0.078273 0.761549 P\n0.422111 0.238450 0.921726 P\n0.577890 0.761550 0.078273 P\n0.065596 0.562140 0.562139 P\n0.934404 0.437860 0.437860 P\n0.422111 0.921727 0.238450 P\n0.258622 0.084761 0.084761 P\n0.150767 0.034763 0.639181 I\n0.849234 0.360818 0.965236 I\n0.533756 0.646466 0.646466 I\n0.150767 0.639182 0.034763 I\n0.849234 0.965237 0.360818 I\n0.466245 0.353534 0.353534 I\n",
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{
"id": "jvasp-49154",
"created_at": "2022-09-04T14:38:31.292972Z",
"updated_at": "2022-09-04T14:38:31.292999Z",
"structure_string": "Ba3 Nb1 Ga3 Si2 O14\n1.0\n4.302892 -7.452827 0.000000\n4.302892 7.452827 -0.000000\n0.000000 -0.000000 5.261464\nBa Nb Ga Si O\n3 1 3 2 14\ndirect\n0.568625 0.568625 0.000000 Ba\n-0.000000 0.431375 0.000000 Ba\n0.431375 -0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Nb\n0.256300 0.256300 0.500000 Ga\n-0.000000 0.743700 0.500000 Ga\n0.743700 -0.000000 0.500000 Ga\n0.666667 0.333333 0.520678 Si\n0.333333 0.666667 0.479321 Si\n0.474744 0.298964 0.648099 O\n0.666667 0.333333 0.214568 O\n0.333333 0.666667 0.785431 O\n0.175781 0.701036 0.351900 O\n0.525255 0.824219 0.351900 O\n0.298964 0.474744 0.351900 O\n0.111484 0.892686 0.773096 O\n0.892686 0.111484 0.226903 O\n0.888516 0.781202 0.226903 O\n0.701036 0.175781 0.648099 O\n0.781202 0.888516 0.773096 O\n0.107314 0.218798 0.773096 O\n0.218798 0.107314 0.226903 O\n0.824219 0.525255 0.648099 O\n",
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{
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"created_at": "2022-09-04T14:38:42.674848Z",
"updated_at": "2022-09-04T14:38:42.674876Z",
"structure_string": "La6 Co1 Si2 S14\n1.0\n10.291446 0.000000 0.000000\n-5.145723 8.912653 0.000000\n-0.000000 -0.000000 5.782303\nLa Co Si S\n6 1 2 14\ndirect\n0.643573 0.874328 0.247691 La\n0.125672 0.769245 0.247691 La\n0.230755 0.356427 0.247691 La\n0.355649 0.127251 0.750369 La\n0.872749 0.228398 0.750369 La\n0.771602 0.644351 0.750369 La\n0.000000 0.000000 0.482793 Co\n0.333334 0.666666 0.827365 Si\n0.666667 0.333333 0.333747 Si\n0.238806 0.082705 0.250312 S\n0.153353 0.238945 0.720242 S\n0.085594 0.846647 0.720242 S\n0.761055 0.914406 0.720242 S\n0.887949 0.473761 0.471793 S\n0.585813 0.112051 0.471793 S\n0.475536 0.587888 0.966538 S\n0.112352 0.524464 0.966538 S\n0.412112 0.887648 0.966538 S\n0.917295 0.156101 0.250312 S\n0.666667 0.333333 0.968700 S\n0.333334 0.666666 0.462719 S\n0.526239 0.414187 0.471793 S\n0.843900 0.761194 0.250312 S\n",
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{
"id": "jvasp-112051",
"created_at": "2022-09-04T14:38:42.114910Z",
"updated_at": "2022-09-04T14:38:42.114931Z",
"structure_string": "H8 C13 O2\n1.0\n3.629835 -0.049656 0.334386\n0.340694 5.565503 0.881331\n0.022482 -0.418332 10.631155\nH C O\n8 13 2\ndirect\n0.800537 0.102291 0.817540 H\n0.240807 0.192825 0.442701 H\n0.254908 0.860266 0.611327 H\n0.690863 0.912407 0.171809 H\n0.312179 0.808931 0.843704 H\n0.697672 0.885765 0.407509 H\n0.732051 0.149464 0.585443 H\n0.222409 0.224962 0.208778 H\n0.333845 0.365423 0.253191 C\n0.640268 0.294465 0.641847 C\n0.343121 0.350376 0.384075 C\n0.678927 0.266686 0.771109 C\n0.463635 0.568312 0.179254 C\n0.494882 0.509904 0.581151 C\n0.378578 0.694545 0.655853 C\n0.564033 0.452595 0.844547 C\n0.588753 0.757739 0.233107 C\n0.587911 0.741581 0.364978 C\n0.407816 0.666061 0.786308 C\n0.621167 0.412931 0.981089 C\n0.471059 0.536550 0.442347 C\n0.455487 0.593157 0.046561 O\n0.800646 0.242923 0.030677 O\n",
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{
"id": "jvasp-30624",
"created_at": "2022-09-04T14:37:09.638624Z",
"updated_at": "2022-09-04T14:37:09.638637Z",
"structure_string": "Zn1 Mo6 O16\n1.0\n5.953089 0.000000 0.000000\n-2.976544 5.155526 -0.000000\n0.000000 -0.000000 9.320646\nZn Mo O\n1 6 16\ndirect\n0.666667 0.333333 0.282068 Zn\n0.174899 0.349798 0.068917 Mo\n0.341366 0.170683 0.583144 Mo\n0.174899 0.825102 0.068917 Mo\n0.829318 0.170683 0.583144 Mo\n0.829318 0.658635 0.583144 Mo\n0.650204 0.825102 0.068917 Mo\n0.157894 0.842106 0.678909 O\n0.157894 0.315789 0.678909 O\n0.684214 0.842106 0.678909 O\n0.839230 0.160771 0.176606 O\n0.483378 0.966755 0.950746 O\n0.521767 0.478234 0.456321 O\n0.956468 0.478234 0.456321 O\n0.521767 0.043531 0.456321 O\n0.483377 0.516625 0.950746 O\n0.321540 0.160771 0.176606 O\n0.333334 0.666666 0.197911 O\n0.666667 0.333333 0.703994 O\n0.000000 0.000000 0.965228 O\n0.000000 0.000000 0.468814 O\n0.033246 0.516625 0.950746 O\n0.839229 0.678460 0.176606 O\n",
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{
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"created_at": "2022-09-04T14:37:28.853551Z",
"updated_at": "2022-09-04T14:37:28.853586Z",
"structure_string": "Li3 Mn2 P4 O14\n1.0\n4.924840 0.060859 -0.014370\n2.227712 6.669572 0.021676\n0.004012 0.110838 8.112020\nLi Mn P O\n3 2 4 14\ndirect\n0.167517 0.332922 0.145832 Li\n0.285406 0.905466 0.832064 Li\n0.823369 0.656896 0.635165 Li\n0.212867 0.277753 0.494395 Mn\n0.801344 0.730334 0.013873 Mn\n0.395803 0.474860 0.812234 P\n0.215367 0.920163 0.224002 P\n0.797036 0.089693 0.694017 P\n0.598323 0.516288 0.321472 P\n0.806888 0.461664 0.469693 O\n0.750780 0.489545 0.156585 O\n0.550115 0.631928 0.803023 O\n0.370453 0.927496 0.059867 O\n0.436100 0.755010 0.347071 O\n0.632937 0.253855 0.829116 O\n0.202775 0.496586 0.960911 O\n0.365207 0.415279 0.324898 O\n0.227879 0.479931 0.650768 O\n0.870409 0.886294 0.786613 O\n0.155106 0.120491 0.311668 O\n0.089385 0.119922 0.662418 O\n0.606199 0.105137 0.544349 O\n0.950611 0.860012 0.200282 O\n",
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{
"id": "jvasp-45374",
"created_at": "2022-09-04T14:37:09.241268Z",
"updated_at": "2022-09-04T14:37:09.241281Z",
"structure_string": "Sr4 Al6 Te1 O12\n1.0\n7.716888 0.000000 -2.728332\n-3.858445 6.683021 -2.728332\n0.000000 0.000000 8.184996\nSr Al Te O\n4 6 1 12\ndirect\n0.408448 0.408448 0.408449 Sr\n0.591552 -0.000000 0.000000 Sr\n-0.000000 -0.000000 0.591552 Sr\n0.000000 0.591552 0.000000 Sr\n0.750000 0.500000 0.250001 Al\n0.250000 0.500000 0.750001 Al\n0.750000 0.250000 0.500001 Al\n0.250000 0.750000 0.500001 Al\n0.500000 0.750000 0.250001 Al\n0.500000 0.250000 0.750001 Al\n0.000000 0.000000 0.000000 Te\n0.305102 0.688273 0.305102 O\n0.000000 0.694898 0.383172 O\n0.694899 0.383172 0.000000 O\n0.383172 0.694898 0.000000 O\n0.616829 0.616828 0.311727 O\n0.383172 -0.000000 0.694899 O\n0.000000 0.383172 0.694899 O\n0.311727 0.616828 0.616829 O\n0.616828 0.311727 0.616829 O\n0.305102 0.305101 0.688274 O\n0.688274 0.305101 0.305102 O\n0.694899 -0.000000 0.383172 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Sr",
"Al",
"Te",
"O"
],
"chemical_system": "Al-O-Sr-Te",
"density": 3.272797312085943,
"density_atomic": 0.054487181272981626,
"volume": 422.1176332240356,
"volume_molar": 11.052399150231281,
"formula_full": "Sr4 Al6 Te1 O12",
"formula_reduced": "Sr4Al6TeO12",
"formula_anonymous": "AB4C6D12",
"energy_above_hull": 1.9483335568115945,
"spacegroup": 217
}
]
}